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Lithium-Filled Double-Deck Layered Structure of the RELixCu2-yP2 (RE = La, Pr, Nd, Gd, Er; 0.82 <= x <= 1; 1.19 <= y <= 1.54) Series: Experimental and Theoretical Studies

Title
Lithium-Filled Double-Deck Layered Structure of the RELixCu2-yP2 (RE = La, Pr, Nd, Gd, Er; 0.82 <= x <= 1; 1.19 <= y <= 1.54) Series: Experimental and Theoretical Studies
Authors
Jang, EunyoungNam, GnuWoo, HyeinLee, JunseongHan, Mi-KyungKim, Sung-JinYou, Tae-Soo
Ewha Authors
김성진한미경
SCOPUS Author ID
김성진scopus; 한미경scopus
Issue Date
2015
Journal Title
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
ISSN
1434-1948JCR Link1099-0682JCR Link
Citation
no. 17, pp. 2786 - 2793
Keywords
Zintl phasesLayered structuesStructure calculationNMR spectroscopyThermal conductivity
Publisher
WILEY-V C H VERLAG GMBH
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
Five rare-earth metal containing quaternary phosphides in the RELixCu2-yP2 (RE = La, Pr, Nd, Gd, Er; 0.82 <= x <= 1; 1.19 <= y <= 1.54) series were synthesized by using high-temperature synthetic methods, and they were characterized by single-crystal X-ray diffraction. The title compounds crystallize in the trigonal space group P (3) over bar m1 (Z = 1, Pearson code hP6) with four crystallographically independent atomic positions. The overall crystal structure can be described as a Li-filled CaAl2Si2-type structure, in which a partially occupied Li site is embedded within the double-deck layers formed by two anionic components. Tight-binding linear muffin-tin orbital calculations including density of states, crystal orbital Hamilton population, and electron localization function analyses provided rationales for the overall electronic structure and chemical bonding of the title phase. PrLi0.98(5)Cu1.54(1)P2 indicated an antiferromagnetic interaction of Pr at a relatively low temperature with a paramagnetic Curie temperature of -6.8 K and a thermal conductivity of 3.2 WmK(-1) at 323 K.
DOI
10.1002/ejic.201500387
Appears in Collections:
자연과학대학 > 화학·나노과학전공 > Journal papers
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